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SID56316342
ID: ALA1513339
Chembl Id: CHEMBL1513339
PubChem CID: 16504611
Max Phase: Preclinical
Molecular Formula: C16H17NO5
Molecular Weight: 303.31
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CC(Oc1ccc2ccc(=O)oc2c1)C(=O)N1CCOCC1
Standard InChI: InChI=1S/C16H17NO5/c1-11(16(19)17-6-8-20-9-7-17)21-13-4-2-12-3-5-15(18)22-14(12)10-13/h2-5,10-11H,6-9H2,1H3
Standard InChI Key: ACRBSPVHTUYQRI-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 303.31 | Molecular Weight (Monoisotopic): 303.1107 | AlogP: 1.42 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.98 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.09 | CX LogD: 1.09 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.80 | Np Likeness Score: -0.94 |
References
| 1. PubChem BioAssay data set, |
